Compound Detail
CHEMBL3808643
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CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3808643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHVPQPYKVGDNFY-MTTHIEPYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
705.6
MW (Da)
5.58
ALogP
12
HBA
0
HBD
104.7
PSA (Ų)
0.17
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | IC50 | 6.85 | 6.825 | 140.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 140.0 | nM | 6.85 | Inhibition of hedgehog pathway in mouse C3H10T1/2 cells assessed as downregulati... | 27014922 |
| Molecular identity unknown | IC50 | = | 160.0 | nM | 6.8 | Inhibition of hedgehog pathway in mouse ASZ cells assessed as downregulation of ... | 27014922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27014922 | 10.1021/acs.jmedchem.5b01718 | Molecular identity unknown | 3 |
| 27014922 | 10.1021/acs.jmedchem.5b01718 | HUVEC | 1 |
| 27014922 | 10.1021/acs.jmedchem.5b01718 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine